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PUBCHEM-ZINC05888521

 MMsINC code: MMs03430380
Type: Neutral
Formula: C17H20N6O3
SMILES:   O(C)c1cc(OC)cc(OC)c1CNc1cc2c(nc(nc2N)N)nc1
InChI:   InChI=1/C17H20N6O3/c1-24-10-5-13(25-2)12(14(6-10)26-3)8-20-9-4-11-15(18)22-17(19)23-16(11)21-7-9/h4-7,20H,8H2,1-3H3,(H4,18,19,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.386 g/mol  logS: -4.1836  SlogP: 2.0935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839922  Sterimol/B1: 3.76209  Sterimol/B2: 4.73839  Sterimol/B3: 4.89623
  Sterimol/B4: 7.07253  Sterimol/L: 18.9322 
 
 Surface and Volume Properties
  Accessible surface: 625.971  Positive charged surface: 504.717  Negative charged surface: 116.32  Volume: 326.5
  Hydrophobic surface: 385.885  Hydrophilic surface: 240.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.